4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide

C25H32N4O4 — CID 655415

IUPAC4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide
SMILESCOc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N4O4/c1-18(30)27-23(16-19-8-10-22(33-2)11-9-19)24(31)28-21-12-14-29(15-13-21)25(32)26-17-20-6-4-3-5-7-20/h3-11,21,23H,12-17H2,1-2H3,(H,26,32)(H,27,30)(H,28,31)
InChIKeyKAQOGFAFCGCRPX-UHFFFAOYSA-N
MW452.56 g/mol
LogP2.23
Rot. Bonds8

About 4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide

4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide (PubChem CID 655415) has the molecular formula C25H32N4O4 and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide
PubChem CID655415
Molecular FormulaC25H32N4O4
Molecular Weight452.56 g/mol
Exact Mass452.24
IUPAC Name4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide
SMILESCOc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N4O4/c1-18(30)27-23(16-19-8-10-22(33-2)11-9-19)24(31)28-21-12-14-29(15-13-21)25(32)26-17-20-6-4-3-5-7-20/h3-11,21,23H,12-17H2,1-2H3,(H,26,32)(H,27,30)(H,28,31)
InChIKeyKAQOGFAFCGCRPX-UHFFFAOYSA-N
XLogP2.23
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide?
The IUPAC name of 4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide (CID 655415) is 4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide.
What is the SMILES notation for 4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide?
The canonical SMILES for 4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide is COc1ccc(CC(NC(C)=O)C(=O)NC2CCN(C(=O)NCc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide?
The InChIKey is KAQOGFAFCGCRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4/c1-18(30)27-23(16-19-8-10-22(33-2)11-9-19)24(31)28-21-12-14-29(15-13-21)25(32)26-17-20-6-4-3-5-7-20/h3-11,21,23H,12-17H2,1-2H3,(H,26,32)(H,27,30)(H,28,31).
What are the key properties of 4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide?
4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 2.23, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-acetamido-3-(4-methoxyphenyl)propanoyl]amino]-N-benzylpiperidine-1-carboxamide is sourced from PubChem (CID 655415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).